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CHEMDIV-ZINC04992317

 MMsINC code: MMs00977372
Type: Neutral
Formula: C16H23N3O2
SMILES:   OC(=O)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C
InChI:   InChI=1/C16H23N3O2/c1-9-12(7-8-13(20)21)10(2)17-15-14(9)11(3)18-19(15)16(4,5)6/h7-8H2,1-6H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -3.53565  SlogP: 3.44023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821894  Sterimol/B1: 3.04374  Sterimol/B2: 3.39964  Sterimol/B3: 4.1652
  Sterimol/B4: 7.15735  Sterimol/L: 15.4994 
 
 Surface and Volume Properties
  Accessible surface: 537.762  Positive charged surface: 348.671  Negative charged surface: 183.033  Volume: 294.625
  Hydrophobic surface: 380.75  Hydrophilic surface: 157.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00977373
CHEMDIV-ZINC04992317